Molecule card · MolClass #15159
3122917
3122917: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 15159
- InChIKey
- KTIIWHHDNORXPA-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cccc(c1)n2cnnn2
- Standard InChI
- InChI=1S/C8H5F3N4/c9-8(10,11)6-2-1-3-7(4-6)15-5-12-13-14-15/h1-5H
- Stored Murcko scaffold
- n1ncn(n1)-c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.148 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.702
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 3122917